[2,2-dichloro-1-(methoxycarbonylamino)ethenyl]-triphenylphosphanium;hydrochloride

C22H20Cl3NO2P+ — CID 126959400

IUPAC[2,2-dichloro-1-(methoxycarbonylamino)ethenyl]-triphenylphosphanium;hydrochloride
SMILESCOC(=O)NC(=C(Cl)Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C22H18Cl2NO2P.ClH/c1-27-22(26)25-21(20(23)24)28(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;/h2-16H,1H3;1H/p+1
InChIKeyMTLYAADGKRMGAJ-UHFFFAOYSA-O
MW467.74 g/mol
LogP5.36
Rot. Bonds5

About [2,2-dichloro-1-(methoxycarbonylamino)ethenyl]-triphenylphosphanium;hydrochloride

[2,2-dichloro-1-(methoxycarbonylamino)ethenyl]-triphenylphosphanium;hydrochloride (PubChem CID 126959400) has the molecular formula C22H20Cl3NO2P+ and a molecular weight of 467.74 g/mol. Its IUPAC name is [2,2-dichloro-1-(methoxycarbonylamino)ethenyl]-triphenylphosphanium;hydrochloride.

Molecular Properties

Compound Name[2,2-dichloro-1-(methoxycarbonylamino)ethenyl]-triphenylphosphanium;hydrochloride
PubChem CID126959400
Molecular FormulaC22H20Cl3NO2P+
Molecular Weight467.74 g/mol
Exact Mass466.03
IUPAC Name[2,2-dichloro-1-(methoxycarbonylamino)ethenyl]-triphenylphosphanium;hydrochloride
SMILESCOC(=O)NC(=C(Cl)Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C22H18Cl2NO2P.ClH/c1-27-22(26)25-21(20(23)24)28(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;/h2-16H,1H3;1H/p+1
InChIKeyMTLYAADGKRMGAJ-UHFFFAOYSA-O
XLogP5.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.74
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium iodide
CID 45049454
[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium chloride
CID 11964917
(1-benzamido-2,2-dichloroethenyl)-triphenylphosphanium;perchloric acid
CID 126959055
[(Z)-2-chloro-1-(methoxycarbonylamino)ethenyl]-triphenylphosphanium perchlorate
CID 45046059
methyl N-(2-benzoyl-3-oxo-3-phenylpropanoyl)carbamate
CID 15153385
[(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium
CID 45136448
[(Z)-1-acetamido-2-chloro-2-(4-chlorophenyl)sulfanylethenyl]-triphenylphosphanium;hydrochloride
CID 126957815
[2-chloro-2-(2-methoxy-2-oxoethyl)sulfanyl-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium
CID 71951269
[1-benzamido-2,2-bis(methylsulfanyl)ethenyl]-triphenylphosphanium
CID 3090277
methyl N-(phenylcarbamoyl)carbamate
CID 13097714
[(E)-1-benzamido-2-chloro-2-(4-chlorophenyl)ethenyl]-triphenylphosphanium
CID 54733099
[(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate
CID 75366372

Frequently Asked Questions

What is the IUPAC name of [2,2-dichloro-1-(methoxycarbonylamino)ethenyl]-triphenylphosphanium;hydrochloride?
The IUPAC name of [2,2-dichloro-1-(methoxycarbonylamino)ethenyl]-triphenylphosphanium;hydrochloride (CID 126959400) is [2,2-dichloro-1-(methoxycarbonylamino)ethenyl]-triphenylphosphanium;hydrochloride.
What is the SMILES notation for [2,2-dichloro-1-(methoxycarbonylamino)ethenyl]-triphenylphosphanium;hydrochloride?
The canonical SMILES for [2,2-dichloro-1-(methoxycarbonylamino)ethenyl]-triphenylphosphanium;hydrochloride is COC(=O)NC(=C(Cl)Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.Cl.
What is the InChIKey of [2,2-dichloro-1-(methoxycarbonylamino)ethenyl]-triphenylphosphanium;hydrochloride?
The InChIKey is MTLYAADGKRMGAJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H18Cl2NO2P.ClH/c1-27-22(26)25-21(20(23)24)28(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;/h2-16H,1H3;1H/p+1.
What are the key properties of [2,2-dichloro-1-(methoxycarbonylamino)ethenyl]-triphenylphosphanium;hydrochloride?
[2,2-dichloro-1-(methoxycarbonylamino)ethenyl]-triphenylphosphanium;hydrochloride has a molecular weight of 467.74 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dichloro-1-(methoxycarbonylamino)ethenyl]-triphenylphosphanium;hydrochloride is sourced from PubChem (CID 126959400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).